14 research outputs found
Windenergie binnen 12 mijl in relatie tot ecologie
Binnen de 12-mijlszone komen diverse biota in relatief hoge dichtheden voor. Toch is er diversiteit binnen deze zone, met de hoogste natuurwaarden op relatief geringe afstand tot de kust
Simulation of a slow reaction with quantum character-neutral hydrolysis of a carboxylic ester
Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator
A density matrix evolution method [H. J. C. Berendsen and J. Mavri, J. Phys. Chem., 97, 13464 (1993)] to simulate the dynamics of quantum systems embedded in a classical environment is applied to study the inelastic collisions of a classical particle with a five-level quantum harmonic oscillator. We improved the numerical performance by rewriting the Liouville-von Neumann equation in the interaction representation and so eliminated the frequencies of the unperturbed oscillator. Furthermore, replacement of the fixed time step fourth-order Runge-Kutta integrator with an adaptive step size control fourth-order Runge-Kutta resulted in significantly lower computational effort at the same desired accuracy. (C) 1996 by John Wiley & Sons, Inc
Exploring the photoactive yellow protein photocycle by combining quantum mechanics and molecular dynamics
Windenergie binnen 12 mijl in relatie tot ecologie
Binnen de 12-mijlszone komen diverse biota in relatief hoge dichtheden voor. Toch is er diversiteit binnen deze zone, met de hoogste natuurwaarden op relatief geringe afstand tot de kust